6-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 484069
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c12c(=O)n(CC(c3c(ccs3)C)N(C)C)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CC(c1sccc1C)N(C)C
• InChI: InChI=1S/C18H18N4O2S/c1-11-5-7-25-16(11)15(21(2)3)10-22-6-4-14-13(18(22)24)8-12(9-19)17(23)20-14/h4-8,15H,10H2,1-3H3,(H,20,23)
• InChIKey: QYSNJRPVZPSFLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.966873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5234451
• LogD (pH = 7.4): 0.23079689
• Log P: 0.84242606
• 摩尔折射率: 98.8963 cm^3
• 极化性: 36.308605 Å^3

Provided by Chembridge

• 极化表面积: 81.89 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.6